MRS1191   Click here for help

GtoPdb Ligand ID: 470

Synonyms: MRS-1191
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 64.63
Molecular weight 477.19
XLogP 7.92
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCOC(=O)C1=C(C)NC(=C(C1C#Cc1ccccc1)C(=O)OCc1ccccc1)c1ccccc1
Isomeric SMILES CCOC(=O)C1=C(C)NC(=C(C1C#Cc1ccccc1)C(=O)OCc1ccccc1)c1ccccc1
InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26,32H,3,21H2,1-2H3
InChI Key SNVFDPHQAOXWJZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
O3-ethyl O5-(phenylmethyl) 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
Synonyms Click here for help
MRS-1191
Database Links Click here for help
Specialist databases
GPCRdb Ligand MRS1191
Other databases
BindingDB Ligand 50054680
CAS Registry No. 185222-90-6 (source: Scifinder)
ChEMBL Ligand CHEMBL1995014
GtoPdb PubChem SID 135650647
PubChem CID 393594
Search Google for chemical match using the InChIKey SNVFDPHQAOXWJZ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SNVFDPHQAOXWJZ
UniChem Compound Search for chemical match using the InChIKey SNVFDPHQAOXWJZ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey SNVFDPHQAOXWJZ-UHFFFAOYSA-N